1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid

Details

• Internal ID: 1cdb067a-bd6b-4b07-b864-cd75eb426d85
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Quinic acids and derivatives
• IUPAC Name: 1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
• SMILES (Canonical): C1C(C(C(CC1(C(=O)O)O)O)O)O
• SMILES (Isomeric): C1C(C(C(CC1(C(=O)O)O)O)O)O
• InChI: InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)
• InChI Key: AAWZDTNXLSGCEK-UHFFFAOYSA-N
• Popularity: 29 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₂O₆
• Molecular Weight: 192.17 g/mol
• Exact Mass: 192.06338810 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: -2.40

Synonyms

• 1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
• 562-73-2
• Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-
• D-(-)-Kinic Acid
• D-(-)-Chinic Acid
• EINECS 209-233-4
• Kinic acid; Chinic acid
• Oprea1_849562
• SCHEMBL614369
• SCHEMBL12045452
• DTXSID40861632
• AAWZDTNXLSGCEK-UHFFFAOYSA-N
• CHEBI:177632
• HMS3369F17
• BCP29199
• NSC243743
• AKOS006227643
• GS-6162
• NSC 243743
• NSC-243743
• NCGC00095620-01
• NCGC00142589-02
• Hexahydro-1,4,5-tetrahydroxybenzoic acid
• SY010828
• 1,4,5-Tetrahydroxycyclohexanecarboxylic acid
• FT-0624343
• Cyclohexanecarboxylic acid,3,4,5-tetrahydroxy-
• EN300-120326
• Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, D-(-)-
• 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid, (1R-(1.alpha.,3.alpha.,4.alpha.,5.beta.)-
• 470-63-3
• Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, [1R-(1.alpha.,3.alpha.,4.alpha.,5.beta.)]-
• InChI=1/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.38%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.89%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	83.36%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.41%	96.38%
CHEMBL221	P23219	Cyclooxygenase-1	82.38%	90.17%

Plants that contains it

• Actinidia arguta
• Arabidopsis thaliana
• Arbutus unedo
• Betula pubescens
• Camellia japonica
• Cuscuta reflexa
• Cynara cardunculus
• Flacourtia inermis
• Gamblea innovans
• Hancornia speciosa
• Ilex paraguariensis
• Menyanthes trifoliata
• Populus lasiocarpa
• Pterocaulon virgatum
• Pycnandra acuminata
• Quercus salicina
• Rosa gallica
• Sarcandra glabra
• Symphyotrichum × salignum
• Tara spinosa
• Vaccinium macrocarpon
• Withania somnifera

Cross-Links

• PubChem: 1064
• LOTUS: LTS0052589
• wikiData: Q104908413